Try beta.chemspider
- 2 of 5 defined stereocentres
(3aS,7S)-7-Hydroxy-1,1,3a,7-tetramethyldecahydro-4H-cyclopropa[a]naphthalen-4-one
C[C@]12CCC3C(C1[C@@](CCC2=O)(C)O)C3(C)C
InChI=1S/C15H24O2/c1-13(2)9-5-7-14(3)10(16)6-8-15(4,17)12(14)11(9)13/h9,11-12,17H,5-8H2,1-4H3/t9?,11?,12?,14-,15+/m1/s1
BEGPRDHBWMCZLC-XYLSPBENSA-N
CSID:4934173, http://www.chemspider.com/Chemical-Structure.4934173.html (accessed 01:19, Apr 27, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.33 (Adapted Stein & Brown method) Melting Pt (deg C): 110.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-006 (Modified Grain method) Subcooled liquid VP: 3.41E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 269.6 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 226.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.652E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -6.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0901 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0180 (months ) Biowin4 (Primary Survey Model) : 3.0242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4475 Biowin6 (MITI Non-Linear Model): 0.1636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2385 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00455 Pa (3.41E-005 mm Hg) Log Koa (Koawin est ): 9.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00066 Octanol/air (Koa) model: 0.00118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0233 Mackay model : 0.0501 Octanol/air (Koa) model: 0.0861 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9216 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.597 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0367 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 90.48 Log Koc: 1.957 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.579 (BCF = 37.97) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 4.65E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.936E+005 hours (8066 days) Half-Life from Model Lake : 2.112E+006 hours (8.799E+004 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0222 9.19 1000 Water 11.4 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.26 1.3e+004 0 Persistence Time: 2.5e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight